(5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

C22H36N4O3 — CID 97091250

About (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 97091250) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 97091250
• Molecular Formula: C22H36N4O3
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.28
• IUPAC Name: (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CC[C@@H]3[C@H](CCCN3C)C1)C2=O
• InChI: InChI=1S/C22H36N4O3/c1-15-10-21(2,3)14-22(11-15)19(28)26(20(29)23-22)13-18(27)25-9-7-17-16(12-25)6-5-8-24(17)4/h15-17H,5-14H2,1-4H3,(H,23,29)/t15-,16-,17-,22+/m1/s1
• InChIKey: BUBQRGONOBVTEE-WBYLCXCBSA-N
• XLogP: 2.07
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 97091250) is (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CC[C@@H]3[C@H](CCCN3C)C1)C2=O.

What is the InChIKey of (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is BUBQRGONOBVTEE-WBYLCXCBSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-15-10-21(2,3)14-22(11-15)19(28)26(20(29)23-22)13-18(27)25-9-7-17-16(12-25)6-5-8-24(17)4/h15-17H,5-14H2,1-4H3,(H,23,29)/t15-,16-,17-,22+/m1/s1.

What are the key properties of (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?

(5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 404.56 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9R)-3-[2-[(4aR,8aR)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-oxoethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 97091250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).